5-bromo-2-(4-tert-butylphenoxy)aniline

• ChemBase ID: 20627
• Molecular Formular: C16H18BrNO
• Molecular Mass: 320.22422
• Monoisotopic Mass: 319.0571762
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H18BrNO/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: YIOGUXOWOUMLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-tert-butylphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(4-tert-butylphenoxy)aniline
• Synonyms: 5-Bromo-2-[4-(tert-butyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08686960
• PubChem SID: 160983934
• PubChem CID: 26190474

CALCULATED PROPERTIES

• Acid pKa: 19.980055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.958002
• LogD (pH = 7.4): 4.9584107
• Log P: 4.958416
• Molar Refractivity: 83.2879 cm^3
• Polarizability: 31.761322 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false